Mrv1652305261923572D          

 15 14  0  0  0  0            999 V2000
   20.2436  -16.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3871  -14.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5277  -15.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6726  -16.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2422  -14.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8146  -15.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1002  -14.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5291  -14.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3856  -15.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2436  -15.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6712  -14.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9581  -14.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9567  -15.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6726  -15.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2422  -14.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021973

> <DATABASE_NAME>
foodb

> <SMILES>
OC(CCCCCCC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O5/c11-8(7-10(14)15)5-3-1-2-4-6-9(12)13/h8,11H,1-7H2,(H,12,13)(H,14,15)

> <INCHI_KEY>
OQYZCCKCJQWHIE-UHFFFAOYSA-N

> <FORMULA>
C10H18O5

> <MOLECULAR_WEIGHT>
218.2469

> <EXACT_MASS>
218.115423686

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.362731405302434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxydecanedioic acid

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
1.0381179556666666

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.052863606302775

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.450063494495128

> <JCHEM_PKA_STRONGEST_BASIC>
-2.798587427000225

> <JCHEM_POLAR_SURFACE_AREA>
94.82999999999998

> <JCHEM_REFRACTIVITY>
52.658500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxysebacic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021973

> <GENERIC_NAME>
3-Hydroxysebacic acid

$$$$